2-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-4-(1-phenyl-1H-pyrazol-4-yl)pyrimidine

• ChemBase ID: 651510
• Molecular Formular: C22H23N7
• Molecular Mass: 385.46492
• Monoisotopic Mass: 385.20149377
• SMILES: c1(cn(nc1)c1ccccc1)c1nc(N2CC(Cn3cncc3)CCC2)ncc1
• Canonical SMILES: c1ccc(cc1)n1ncc(c1)c1ccnc(n1)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C22H23N7/c1-2-6-20(7-3-1)29-16-19(13-25-29)21-8-9-24-22(26-21)28-11-4-5-18(15-28)14-27-12-10-23-17-27/h1-3,6-10,12-13,16-18H,4-5,11,14-15H2
• InChIKey: XDRMDWNFGKICJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-4-(1-phenyl-1H-pyrazol-4-yl)pyrimidine
• IUPAC Traditional name: 2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-4-(1-phenylpyrazol-4-yl)pyrimidine
• Synonyms: 2-[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]-4-(1-phenyl-1H-pyrazol-4-yl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8386257
• LogD (pH = 7.4): 3.3043087
• Log P: 3.3727055
• Molar Refractivity: 114.3145 cm^3
• Polarizability: 44.387913 Å^3
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.42
• LOG S: -4.93
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 5